Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Ethylene.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.30505 0.90324 0.00796 H -2.82719 -0.05344 0.04433 H -4.37101 0.96659 -0.05988 C -2.56018 2.03468 0.04784 H -3.03804 2.99136 0.01148 H -1.49422 1.97133 0.11569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305048 0.903240 0.007964 2 1 0 -2.827191 -0.053437 0.044327 3 1 0 -4.371014 0.966588 -0.059885 4 6 0 -2.560183 2.034679 0.047840 5 1 0 -3.038040 2.991355 0.011477 6 1 0 -1.494217 1.971331 0.115687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2(C.C),SG"(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677600 0.000000 0.000000 2 1 0 1.212600 0.926647 0.000000 3 1 0 1.212600 -0.926647 0.000000 4 6 0 -0.677600 0.000000 0.000000 5 1 0 -1.212600 -0.926647 0.000000 6 1 0 -1.212600 0.926647 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967692 29.8211115 24.7630441 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 1 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 1 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2143396406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 2 1 0 0 1 2 3 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 2 1 0 0 1 2 3 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B3U) (B2U) (AG) (B1G) (B1U) Virtual (B2G) (B2U) (B3U) (B1G) (AG) (B3U) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=6.16D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.300694907326E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-09 -V/T= 1.0042 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867483. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 6 RMS=4.00D-02 Max=1.51D-01 NDo= 6 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=4.02D-03 Max=2.04D-02 NDo= 9 LinEq1: Iter= 2 NonCon= 6 RMS=4.93D-04 Max=1.84D-03 NDo= 9 LinEq1: Iter= 3 NonCon= 6 RMS=2.73D-05 Max=1.05D-04 NDo= 9 LinEq1: Iter= 4 NonCon= 6 RMS=2.30D-06 Max=1.12D-05 NDo= 9 LinEq1: Iter= 5 NonCon= 6 RMS=1.55D-07 Max=4.73D-07 NDo= 9 LinEq1: Iter= 6 NonCon= 2 RMS=1.59D-08 Max=5.24D-08 NDo= 9 LinEq1: Iter= 7 NonCon= 0 RMS=1.09D-09 Max=2.90D-09 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (B2U) (AG) (B1G) (B1U) Virtual (B2G) (B2U) (B3U) (AG) (B3U) (B1G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21901 -0.81180 -0.59077 -0.51840 -0.44756 Alpha occ. eigenvalues -- -0.38217 Alpha virt. eigenvalues -- 0.04703 0.15900 0.16667 0.18820 0.20628 Alpha virt. eigenvalues -- 0.20979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220533 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889733 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889733 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.220533 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889733 Mulliken charges: 1 1 C -0.220533 2 H 0.110267 3 H 0.110267 4 C -0.220533 5 H 0.110267 6 H 0.110267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.220533 2 H 0.110267 3 H 0.110267 4 C -0.220533 5 H 0.110267 6 H 0.110267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.721433964060D+01 E-N=-3.932395309065D+01 KE=-7.105176115064D+00 Symmetry AG KE=-3.014094025081D+00 Symmetry B1G KE=-8.659101464629D-01 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-6.529591769772D-01 Symmetry B2U KE=-1.073286083670D+00 Symmetry B3U KE=-1.498926682873D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 21.836 0.000 8.868 0.000 0.000 2.628 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031091878 0.047228079 0.001664517 2 1 0.003577100 -0.019749859 0.000352864 3 1 -0.019530154 -0.004482581 -0.001206918 4 6 -0.031091878 -0.047228079 -0.001664517 5 1 -0.003577100 0.019749859 -0.000352864 6 1 0.019530154 0.004482581 0.001206918 ------------------------------------------------------------------- Cartesian Forces: Max 0.047228079 RMS 0.021097449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027543426 RMS 0.012692795 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40920 R2 0.01565 0.40920 R3 0.02652 0.02652 0.73497 R4 0.00024 0.00068 0.02652 0.40920 R5 0.00068 0.00024 0.02652 0.01565 0.40920 A1 0.00568 0.00568 -0.03531 -0.00088 -0.00088 A2 0.01600 -0.02168 0.01765 0.00180 -0.00092 A3 -0.02168 0.01600 0.01765 -0.00092 0.00180 A4 0.00180 -0.00092 0.01765 0.01600 -0.02168 A5 -0.00092 0.00180 0.01765 -0.02168 0.01600 A6 -0.00088 -0.00088 -0.03531 0.00568 0.00568 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.06731 A2 -0.03365 0.08198 A3 -0.03365 -0.04833 0.08198 A4 -0.00165 0.00509 -0.00344 0.08198 A5 -0.00165 -0.00344 0.00509 -0.04833 0.08198 A6 0.00330 -0.00165 -0.00165 -0.03365 -0.03365 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.06731 D1 0.00000 0.03685 D2 0.00000 0.00546 0.02822 D3 0.00000 0.00546 -0.01730 0.02822 D4 0.00000 -0.02594 0.00546 0.00546 0.03685 ITU= 0 Eigenvalues --- 0.02184 0.04551 0.06279 0.09562 0.09947 Eigenvalues --- 0.11735 0.13258 0.39840 0.39938 0.41795 Eigenvalues --- 0.42432 0.74923 RFO step: Lambda=-7.40187921D-03 EMin= 2.18350053D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03968468 RMS(Int)= 0.00140039 Iteration 2 RMS(Cart)= 0.00153972 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.76D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01927 0.00000 0.04944 0.04944 2.07145 R2 2.02201 0.01927 0.00000 0.04944 0.04944 2.07145 R3 2.56096 -0.02754 0.00000 -0.05685 -0.05685 2.50410 R4 2.02201 0.01927 0.00000 0.04944 0.04944 2.07145 R5 2.02201 0.01927 0.00000 0.04944 0.04944 2.07145 A1 2.09440 -0.00759 0.00000 -0.08891 -0.08891 2.00548 A2 2.09440 0.00380 0.00000 0.04446 0.04446 2.13885 A3 2.09440 0.00380 0.00000 0.04446 0.04446 2.13885 A4 2.09440 0.00380 0.00000 0.04446 0.04446 2.13885 A5 2.09440 0.00380 0.00000 0.04446 0.04446 2.13885 A6 2.09440 -0.00759 0.00000 -0.08891 -0.08891 2.00548 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027543 0.000450 NO RMS Force 0.012693 0.000300 NO Maximum Displacement 0.065359 0.001800 NO RMS Displacement 0.040178 0.001200 NO Predicted change in Energy=-3.836864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296780 0.915799 0.008406 2 1 0 -2.851202 -0.085118 0.043010 3 1 0 -4.390629 0.932002 -0.060904 4 6 0 -2.568451 2.022120 0.047398 5 1 0 -3.014028 3.023037 0.012793 6 1 0 -1.474602 2.005917 0.116707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096162 0.000000 3 H 1.096162 1.848017 0.000000 4 C 1.325115 2.126128 2.126128 0.000000 5 H 2.126128 3.112564 2.504573 1.096162 0.000000 6 H 2.126128 2.504573 3.112564 1.096162 1.848017 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(C1.C1),SG"(H4)] New FWG=D02H [C2"(C1.C1),SG(H4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662557 2 1 0 0.000000 0.924008 1.252287 3 1 0 0.000000 -0.924008 1.252287 4 6 0 0.000000 0.000000 -0.662557 5 1 0 0.000000 -0.924008 -1.252287 6 1 0 0.000000 0.924008 -1.252287 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8318524 29.9793939 24.8962101 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1489161626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.707107 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B1U) (B3G) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=8.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262098150532E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-10 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059607 0.000090542 0.000003191 2 1 0.000196938 -0.001572984 0.000022539 3 1 -0.001520850 -0.000438018 -0.000093415 4 6 -0.000059607 -0.000090542 -0.000003191 5 1 -0.000196938 0.001572984 -0.000022539 6 1 0.001520850 0.000438018 0.000093415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572984 RMS 0.000748250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300264 RMS 0.001023409 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-03 DEPred=-3.84D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7493D-01 Trust test= 1.01D+00 RLast= 1.92D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40370 R2 0.01015 0.40370 R3 0.02342 0.02342 0.75790 R4 -0.00526 -0.00482 0.02342 0.40370 R5 -0.00482 -0.00526 0.02342 0.01015 0.40370 A1 0.00658 0.00658 -0.03229 0.00002 0.00002 A2 0.01555 -0.02213 0.01615 0.00135 -0.00137 A3 -0.02213 0.01555 0.01615 -0.00137 0.00135 A4 0.00135 -0.00137 0.01615 0.01555 -0.02213 A5 -0.00137 0.00135 0.01615 -0.02213 0.01555 A6 0.00002 0.00002 -0.03229 0.00658 0.00658 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.06742 A2 -0.03371 0.08201 A3 -0.03371 -0.04830 0.08201 A4 -0.00170 0.00512 -0.00341 0.08201 A5 -0.00170 -0.00341 0.00512 -0.04830 0.08201 A6 0.00341 -0.00170 -0.00170 -0.03371 -0.03371 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.06742 D1 0.00000 0.03685 D2 0.00000 0.00546 0.02822 D3 0.00000 0.00546 -0.01730 0.02822 D4 0.00000 -0.02594 0.00546 0.00546 0.03685 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02184 0.04551 0.06279 0.09562 0.10069 Eigenvalues --- 0.11735 0.13258 0.39840 0.39883 0.39938 Eigenvalues --- 0.42432 0.76839 RFO step: Lambda=-2.23009972D-05 EMin= 2.18350053D-02 Quartic linear search produced a step of 0.04844. Iteration 1 RMS(Cart)= 0.00423449 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.50D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 0.00152 0.00239 0.00142 0.00381 2.07526 R2 2.07145 0.00152 0.00239 0.00142 0.00381 2.07526 R3 2.50410 0.00230 -0.00275 0.00455 0.00179 2.50590 R4 2.07145 0.00152 0.00239 0.00142 0.00381 2.07526 R5 2.07145 0.00152 0.00239 0.00142 0.00381 2.07526 A1 2.00548 -0.00064 -0.00431 -0.00168 -0.00599 1.99949 A2 2.13885 0.00032 0.00215 0.00084 0.00299 2.14185 A3 2.13885 0.00032 0.00215 0.00084 0.00299 2.14185 A4 2.13885 0.00032 0.00215 0.00084 0.00299 2.14185 A5 2.13885 0.00032 0.00215 0.00084 0.00299 2.14185 A6 2.00548 -0.00064 -0.00431 -0.00168 -0.00599 1.99949 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.004237 0.001200 NO Predicted change in Energy=-1.923732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297040 0.915403 0.008392 2 1 0 -2.853642 -0.088691 0.042879 3 1 0 -4.392947 0.928348 -0.061027 4 6 0 -2.568190 2.022515 0.047411 5 1 0 -3.011588 3.026610 0.012925 6 1 0 -1.472284 2.009571 0.116831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098179 0.000000 3 H 1.098179 1.847870 0.000000 4 C 1.326063 2.130422 2.130422 0.000000 5 H 2.130422 3.119447 2.513230 1.098179 0.000000 6 H 2.130422 2.513230 3.119447 1.098179 1.847870 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663031 2 1 0 0.000000 0.923935 1.256615 3 1 0 0.000000 -0.923935 1.256615 4 6 0 0.000000 0.000000 -0.663031 5 1 0 0.000000 -0.923935 -1.256615 6 1 0 0.000000 0.923935 -1.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8551503 29.8750835 24.8248971 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1307005019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=1.12D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902894936E-01 A.U. after 7 cycles NFock= 6 Conv=0.26D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132674 0.000201530 0.000007103 2 1 0.000041514 -0.000060240 0.000003012 3 1 -0.000071620 0.000014509 -0.000004624 4 6 -0.000132674 -0.000201530 -0.000007103 5 1 -0.000041514 0.000060240 -0.000003012 6 1 0.000071620 -0.000014509 0.000004624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201530 RMS 0.000087553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186611 RMS 0.000061424 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.95D-05 DEPred=-1.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 8.4853D-01 3.8988D-02 Trust test= 1.01D+00 RLast= 1.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39870 R2 0.00515 0.39870 R3 0.02792 0.02792 0.78211 R4 -0.01026 -0.00982 0.02792 0.39870 R5 -0.00982 -0.01026 0.02792 0.00515 0.39870 A1 0.00703 0.00703 -0.03673 0.00047 0.00047 A2 0.01533 -0.02236 0.01836 0.00112 -0.00159 A3 -0.02236 0.01533 0.01836 -0.00159 0.00112 A4 0.00112 -0.00159 0.01836 0.01533 -0.02236 A5 -0.00159 0.00112 0.01836 -0.02236 0.01533 A6 0.00047 0.00047 -0.03673 0.00703 0.00703 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.06797 A2 -0.03399 0.08215 A3 -0.03399 -0.04816 0.08215 A4 -0.00198 0.00526 -0.00328 0.08215 A5 -0.00198 -0.00328 0.00526 -0.04816 0.08215 A6 0.00397 -0.00198 -0.00198 -0.03399 -0.03399 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.06797 D1 0.00000 0.03685 D2 0.00000 0.00546 0.02822 D3 0.00000 0.00546 -0.01730 0.02822 D4 0.00000 -0.02594 0.00546 0.00546 0.03685 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02184 0.04551 0.06279 0.09562 0.10078 Eigenvalues --- 0.11735 0.13258 0.37775 0.39840 0.39938 Eigenvalues --- 0.42432 0.79526 RFO step: Lambda=-1.05956913D-07 EMin= 2.18350053D-02 Quartic linear search produced a step of 0.01109. Iteration 1 RMS(Cart)= 0.00012129 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.53D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 R2 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 R3 2.50590 -0.00019 0.00002 -0.00028 -0.00026 2.50564 R4 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 R5 2.07526 0.00007 0.00004 0.00016 0.00020 2.07546 A1 1.99949 0.00002 -0.00007 0.00012 0.00006 1.99955 A2 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A3 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A4 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A5 2.14185 -0.00001 0.00003 -0.00006 -0.00003 2.14182 A6 1.99949 0.00002 -0.00007 0.00012 0.00006 1.99955 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-5.531519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3261 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0982 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0982 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.5624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7188 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7188 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7188 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7188 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5624 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297040 0.915403 0.008392 2 1 0 -2.853642 -0.088691 0.042879 3 1 0 -4.392947 0.928348 -0.061027 4 6 0 -2.568190 2.022515 0.047411 5 1 0 -3.011588 3.026610 0.012925 6 1 0 -1.472284 2.009571 0.116831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098179 0.000000 3 H 1.098179 1.847870 0.000000 4 C 1.326063 2.130422 2.130422 0.000000 5 H 2.130422 3.119447 2.513230 1.098179 0.000000 6 H 2.130422 2.513230 3.119447 1.098179 1.847870 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663031 2 1 0 0.000000 0.923935 1.256615 3 1 0 0.000000 -0.923935 1.256615 4 6 0 0.000000 0.000000 -0.663031 5 1 0 0.000000 -0.923935 -1.256615 6 1 0 0.000000 0.923935 -1.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8551503 29.8750835 24.8248971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21846 -0.80447 -0.58044 -0.52564 -0.43499 Alpha occ. eigenvalues -- -0.38774 Alpha virt. eigenvalues -- 0.05282 0.14742 0.16160 0.18683 0.20431 Alpha virt. eigenvalues -- 0.21283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217954 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891023 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891023 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217954 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891023 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891023 Mulliken charges: 1 1 C -0.217954 2 H 0.108977 3 H 0.108977 4 C -0.217954 5 H 0.108977 6 H 0.108977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.713070050190D+01 E-N=-3.922069521185D+01 KE=-7.084844896054D+00 Symmetry AG KE=-3.023653779840D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.549783544822D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489682412265D+00 Symmetry B2U KE=-1.056394900529D+00 Symmetry B3U KE=-6.601354489367D-01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RAM1|ZDO|C2H4|YC8512|28-Jan-2016|0 ||# opt=calcfc freq am1 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-3.2970402995,0.915403346,0.0083921745|H,-2.85 36422479,-0.0886913919,0.042878936|H,-4.3929466997,0.9283480574,-0.061 0269018|C,-2.5681900742,2.0225154952,0.0474114843|H,-3.0115881258,3.02 66102332,0.0129247227|H,-1.472283674,2.0095707839,0.1168305606||Versio n=EM64W-G09RevD.01|State=1-AG|HF=0.0261903|RMSD=2.618e-009|RMSF=8.755e -005|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 09:10:55 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Ethylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2970402995,0.915403346,0.0083921745 H,0,-2.8536422479,-0.0886913919,0.042878936 H,0,-4.3929466997,0.9283480574,-0.0610269018 C,0,-2.5681900742,2.0225154952,0.0474114843 H,0,-3.0115881258,3.0266102332,0.0129247227 H,0,-1.472283674,2.0095707839,0.1168305606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3261 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5624 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7188 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7188 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.7188 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.7188 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5624 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297040 0.915403 0.008392 2 1 0 -2.853642 -0.088691 0.042879 3 1 0 -4.392947 0.928348 -0.061027 4 6 0 -2.568190 2.022515 0.047411 5 1 0 -3.011588 3.026610 0.012925 6 1 0 -1.472284 2.009571 0.116831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098179 0.000000 3 H 1.098179 1.847870 0.000000 4 C 1.326063 2.130422 2.130422 0.000000 5 H 2.130422 3.119447 2.513230 1.098179 0.000000 6 H 2.130422 2.513230 3.119447 1.098179 1.847870 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663031 2 1 0 0.000000 0.923935 1.256615 3 1 0 0.000000 -0.923935 1.256615 4 6 0 0.000000 0.000000 -0.663031 5 1 0 0.000000 -0.923935 -1.256615 6 1 0 0.000000 0.923935 -1.256615 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8551503 29.8750835 24.8248971 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1307005019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.261902894936E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0037 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867567. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.56D-01 Max=2.84D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=5.27D-02 Max=2.37D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=5.01D-03 Max=1.64D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=4.50D-04 Max=1.93D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=2.98D-05 Max=1.20D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 8 RMS=2.18D-06 Max=7.73D-06 NDo= 9 LinEq1: Iter= 6 NonCon= 3 RMS=2.23D-07 Max=8.72D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-08 Max=5.32D-08 NDo= 9 LinEq1: Iter= 8 NonCon= 0 RMS=5.59D-21 Max=2.80D-20 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 16.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21846 -0.80447 -0.58044 -0.52564 -0.43499 Alpha occ. eigenvalues -- -0.38774 Alpha virt. eigenvalues -- 0.05282 0.14742 0.16160 0.18683 0.20431 Alpha virt. eigenvalues -- 0.21283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217954 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891023 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891023 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217954 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891023 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891023 Mulliken charges: 1 1 C -0.217954 2 H 0.108977 3 H 0.108977 4 C -0.217954 5 H 0.108977 6 H 0.108977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.174852 2 H 0.087426 3 H 0.087426 4 C -0.174852 5 H 0.087426 6 H 0.087426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.713070050190D+01 E-N=-3.922069521212D+01 KE=-7.084844896005D+00 Symmetry AG KE=-3.023653779691D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE=-1.456771260409D-17 Symmetry B3G KE=-8.549783549223D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489682412246D+00 Symmetry B2U KE=-1.056394900209D+00 Symmetry B3U KE=-6.601354489367D-01 Exact polarizability: 3.581 0.000 15.926 0.000 0.000 30.474 Approx polarizability: 2.540 0.000 9.231 0.000 0.000 21.933 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -31.9317 -6.6889 -0.0003 -0.0002 -0.0001 12.4333 Low frequencies --- 833.9196 873.5804 1055.7781 Diagonal vibrational polarizability: 2.3013680 0.0546762 0.1193454 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B2G Frequencies -- 833.9196 873.5804 1055.7780 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4300 0.4531 1.0100 IR Inten -- 0.6117 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 1 0.00 0.26 -0.43 0.50 0.00 0.00 -0.49 0.00 0.00 3 1 0.00 0.26 0.43 -0.50 0.00 0.00 -0.49 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 5 1 0.00 0.26 -0.43 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 0.26 0.43 -0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.1497 1166.9833 1387.6426 Red. masses -- 1.1607 1.5765 1.0161 Frc consts -- 0.7788 1.2650 1.1528 IR Inten -- 97.3876 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.02 2 1 0.50 0.00 0.00 0.00 -0.17 0.46 0.00 -0.25 0.43 3 1 0.50 0.00 0.00 0.00 -0.17 -0.46 0.00 0.25 0.43 4 6 -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.02 5 1 0.50 0.00 0.00 0.00 0.17 -0.46 0.00 0.25 -0.43 6 1 0.50 0.00 0.00 0.00 0.17 0.46 0.00 -0.25 -0.43 7 8 9 B1U AG B3G Frequencies -- 1412.0933 1826.3238 3153.5092 Red. masses -- 1.1090 7.1886 1.0961 Frc consts -- 1.3028 14.1271 6.4224 IR Inten -- 1.8610 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 2 1 0.00 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 3 1 0.00 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 4 6 0.00 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 5 1 0.00 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 6 1 0.00 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 10 11 12 B2U AG B1U Frequencies -- 3185.9786 3210.2174 3217.8281 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6382 6.4282 6.4082 IR Inten -- 11.6945 0.0000 36.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 2 1 0.00 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 3 1 0.00 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.42 0.26 4 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 5 1 0.00 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 6 1 0.00 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.42 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.28926 60.40958 72.69884 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.04793 1.43378 1.19141 Rotational constants (GHZ): 146.85515 29.87508 24.82490 Zero-point vibrational energy 133927.9 (Joules/Mol) 32.00955 (Kcal/Mol) Vibrational temperatures: 1199.82 1256.89 1519.03 1535.39 1679.03 (Kelvin) 1996.51 2031.68 2627.67 4537.19 4583.91 4618.78 4629.73 Zero-point correction= 0.051010 (Hartree/Particle) Thermal correction to Energy= 0.054065 Thermal correction to Enthalpy= 0.055009 Thermal correction to Gibbs Free Energy= 0.030127 Sum of electronic and zero-point Energies= 0.077201 Sum of electronic and thermal Energies= 0.080255 Sum of electronic and thermal Enthalpies= 0.081200 Sum of electronic and thermal Free Energies= 0.056317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.926 8.187 52.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.875 Vibrational 32.149 2.226 0.569 Q Log10(Q) Ln(Q) Total Bot 0.138925D-13 -13.857219 -31.907426 Total V=0 0.403565D+10 9.605914 22.118434 Vib (Bot) 0.362239D-23 -23.441005 -53.974908 Vib (V=0) 0.105227D+01 0.022128 0.050951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.657455D+03 2.817866 6.488376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132674 0.000201530 0.000007103 2 1 0.000041514 -0.000060240 0.000003012 3 1 -0.000071620 0.000014509 -0.000004624 4 6 -0.000132674 -0.000201530 -0.000007103 5 1 -0.000041514 0.000060240 -0.000003012 6 1 0.000071620 -0.000014509 0.000004624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201530 RMS 0.000087553 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186612 RMS 0.000061424 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36268 R2 0.01549 0.36268 R3 0.02626 0.02626 0.82118 R4 0.00018 0.00050 0.02626 0.36268 R5 0.00050 0.00018 0.02626 0.01549 0.36268 A1 0.00657 0.00657 -0.03387 -0.00071 -0.00071 A2 0.01559 -0.02216 0.01693 0.00187 -0.00116 A3 -0.02216 0.01559 0.01693 -0.00116 0.00187 A4 0.00187 -0.00116 0.01693 0.01559 -0.02216 A5 -0.00116 0.00187 0.01693 -0.02216 0.01559 A6 -0.00071 -0.00071 -0.03387 0.00657 0.00657 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.06826 A2 -0.03413 0.07811 A3 -0.03413 -0.04398 0.07811 A4 -0.00138 0.00545 -0.00407 0.07811 A5 -0.00138 -0.00407 0.00545 -0.04398 0.07811 A6 0.00276 -0.00138 -0.00138 -0.03413 -0.03413 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.06826 D1 0.00000 0.03392 D2 0.00000 0.00555 0.02577 D3 0.00000 0.00555 -0.01467 0.02577 D4 0.00000 -0.02281 0.00555 0.00555 0.03392 ITU= 0 Eigenvalues --- 0.02221 0.04044 0.05673 0.09769 0.10100 Eigenvalues --- 0.10754 0.12415 0.35254 0.35434 0.37374 Eigenvalues --- 0.37807 0.83183 Angle between quadratic step and forces= 22.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.35D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 R2 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 R3 2.50590 -0.00019 0.00000 -0.00024 -0.00024 2.50565 R4 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 R5 2.07526 0.00007 0.00000 0.00020 0.00020 2.07546 A1 1.99949 0.00002 0.00000 0.00008 0.00008 1.99957 A2 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A3 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A4 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A5 2.14185 -0.00001 0.00000 -0.00004 -0.00004 2.14181 A6 1.99949 0.00002 0.00000 0.00008 0.00008 1.99957 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-5.444150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3261 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0982 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0982 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 114.5624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7188 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7188 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7188 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7188 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5624 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C2H4|YC8512|28-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-3.2970402995,0.915403346,0.0083921745|H,-2.8536 422479,-0.0886913919,0.042878936|H,-4.3929466997,0.9283480574,-0.06102 69018|C,-2.5681900742,2.0225154952,0.0474114843|H,-3.0115881258,3.0266 102332,0.0129247227|H,-1.472283674,2.0095707839,0.1168305606||Version= EM64W-G09RevD.01|State=1-AG|HF=0.0261903|RMSD=2.072e-010|RMSF=8.755e-0 05|ZeroPoint=0.0510105|Thermal=0.0540651|Dipole=0.,0.,0.|DipoleDeriv=- 0.1092661,-0.0161371,0.0117658,-0.0161371,-0.12245,-0.0021176,0.011765 8,-0.0021176,-0.2928399,0.0143212,-0.033531,-0.0081668,0.0150691,0.101 6828,0.0012425,-0.0084782,-0.0018324,0.1462742,0.0949453,0.0496677,-0. 0035989,0.0010677,0.0207673,0.0008751,-0.0032875,0.0039499,0.1465656,- 0.1092661,-0.0161371,0.0117658,-0.0161371,-0.12245,-0.0021176,0.011765 8,-0.0021176,-0.2928399,0.0143212,-0.033531,-0.0081668,0.0150691,0.101 6828,0.0012425,-0.0084782,-0.0018324,0.1462742,0.0949453,0.0496677,-0. 0035989,0.0010677,0.0207673,0.0008751,-0.0032875,0.0039499,0.1465656|P olar=20.2717318,6.6806481,26.0658533,1.0131952,0.2786012,3.6432045|Hyp erPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]|NIma g=0||0.68637996,0.19648517,0.85701892,0.03378226,0.00778912,0.13461604 ,-0.08635537,0.10606584,-0.00337704,0.09750382,0.10180780,-0.26837757, 0.00788069,-0.11258089,0.31458292,-0.00334976,0.00815009,-0.04398483,0 .00542309,-0.00898990,0.02359041,-0.31457620,0.00387017,-0.01716137,-0 .01850960,0.00848947,-0.00177313,0.36138925,0.00812820,-0.03933201,0.0 0048614,0.02541965,-0.00405617,0.00168971,0.00066169,0.04974388,-0.017 18865,0.00021674,-0.04480957,-0.00188161,0.00061857,0.00853314,0.02139 307,-0.00012828,0.02454403,-0.26512080,-0.27824378,-0.01131160,0.00818 218,0.00436134,0.00007637,-0.02850976,-0.03253874,-0.00200863,0.686379 96,-0.27824378,-0.50467724,-0.01474292,-0.01679292,-0.04072832,-0.0007 5963,-0.01138447,-0.00390378,-0.00065340,0.19648517,0.85701892,-0.0113 1160,-0.01474292,-0.05877517,0.00021192,0.00057876,0.00654304,-0.00214 417,-0.00199179,0.00641045,0.03378226,0.00778912,0.13461604,0.00818218 ,-0.01679292,0.00021192,-0.00119373,-0.00171529,-0.00069450,0.00037268 ,-0.00039638,0.00031813,-0.08635537,0.10606584,-0.00337704,0.09750382, 0.00436134,-0.04072832,0.00057876,-0.00171529,-0.00148593,-0.00003520, -0.00036244,0.00006507,-0.00005292,0.10180780,-0.26837757,0.00788069,- 0.11258089,0.31458292,0.00007637,-0.00075963,0.00654304,-0.00069450,-0 .00003520,0.00991326,0.00031791,-0.00005507,-0.00459500,-0.00334976,0. 00815009,-0.04398483,0.00542309,-0.00898990,0.02359041,-0.02850976,-0. 01138447,-0.00214417,0.00037268,-0.00036244,0.00031791,-0.00016636,-0. 00127441,-0.00063232,-0.31457620,0.00387017,-0.01716137,-0.01850960,0. 00848947,-0.00177313,0.36138925,-0.03253874,-0.00390378,-0.00199179,-0 .00039638,0.00006507,-0.00005507,-0.00127441,-0.00251701,-0.00000070,0 .00812820,-0.03933201,0.00048614,0.02541965,-0.00405617,0.00168971,0.0 0066169,0.04974388,-0.00200863,-0.00065340,0.00641045,0.00031813,-0.00 005292,-0.00459500,-0.00063232,-0.00000070,0.00991697,-0.01718865,0.00 021674,-0.04480957,-0.00188161,0.00061857,0.00853314,0.02139307,-0.000 12828,0.02454403||-0.00013267,-0.00020153,-0.00000710,-0.00004151,0.00 006024,-0.00000301,0.00007162,-0.00001451,0.00000462,0.00013267,0.0002 0153,0.00000710,0.00004151,-0.00006024,0.00000301,-0.00007162,0.000014 51,-0.00000462|||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 09:11:01 2016.